These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
171 related articles for article (PubMed ID: 34370954)
1. General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study. Lambros E; Dasgupta S; Palos E; Swee S; Hu J; Paesani F J Chem Theory Comput; 2021 Sep; 17(9):5635-5650. PubMed ID: 34370954 [TBL] [Abstract][Full Text] [Related]
2. Performance of DFT for C Karton A; Waite SL; Page AJ J Phys Chem A; 2019 Jan; 123(1):257-266. PubMed ID: 30521343 [TBL] [Abstract][Full Text] [Related]
3. Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water. Palos E; Lambros E; Swee S; Hu J; Dasgupta S; Paesani F J Chem Theory Comput; 2022 Jun; 18(6):3410-3426. PubMed ID: 35506889 [TBL] [Abstract][Full Text] [Related]
4. How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder. Karton A J Comput Chem; 2017 Mar; 38(6):370-382. PubMed ID: 27859494 [TBL] [Abstract][Full Text] [Related]
5. Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids. Tran F; Stelzl J; Blaha P J Chem Phys; 2016 May; 144(20):204120. PubMed ID: 27250292 [TBL] [Abstract][Full Text] [Related]
6. Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential. Grabowski I; Teale AM; Śmiga S; Bartlett RJ J Chem Phys; 2011 Sep; 135(11):114111. PubMed ID: 21950854 [TBL] [Abstract][Full Text] [Related]
7. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit. Santra B; Michaelides A; Scheffler M J Chem Phys; 2007 Nov; 127(18):184104. PubMed ID: 18020627 [TBL] [Abstract][Full Text] [Related]
8. Ab Initio Calculations for Molecule-Surface Interactions with Chemical Accuracy. Sauer J Acc Chem Res; 2019 Dec; 52(12):3502-3510. PubMed ID: 31765121 [TBL] [Abstract][Full Text] [Related]
9. Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application. Bull-Vulpe EF; Riera M; Bore SL; Paesani F J Chem Theory Comput; 2023 Jul; 19(14):4494-4509. PubMed ID: 36113028 [TBL] [Abstract][Full Text] [Related]
10. Structure and dynamics of liquid water from Villard J; Bircher MP; Rothlisberger U Chem Sci; 2024 Mar; 15(12):4434-4451. PubMed ID: 38516095 [TBL] [Abstract][Full Text] [Related]
11. An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing Herman KM; Xantheas SS Phys Chem Chem Phys; 2023 Mar; 25(10):7120-7143. PubMed ID: 36853239 [TBL] [Abstract][Full Text] [Related]
12. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions. Goerigk L; Grimme S Phys Chem Chem Phys; 2011 Apr; 13(14):6670-88. PubMed ID: 21384027 [TBL] [Abstract][Full Text] [Related]
13. Data-Driven Many-Body Models for Molecular Fluids: CO Riera M; Yeh EP; Paesani F J Chem Theory Comput; 2020 Apr; 16(4):2246-2257. PubMed ID: 32130003 [TBL] [Abstract][Full Text] [Related]
14. Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces. Riera M; Mardirossian N; Bajaj P; Götz AW; Paesani F J Chem Phys; 2017 Oct; 147(16):161715. PubMed ID: 29096469 [TBL] [Abstract][Full Text] [Related]
15. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods. Liu Y; Zhao J; Li F; Chen Z J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382 [TBL] [Abstract][Full Text] [Related]
16. Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids? Iuliucci RJ; Hartman JD; Beran GJO J Phys Chem A; 2023 Mar; 127(12):2846-2858. PubMed ID: 36940431 [No Abstract] [Full Text] [Related]
17. A density-functional theory-based neural network potential for water clusters including van der Waals corrections. Morawietz T; Behler J J Phys Chem A; 2013 Aug; 117(32):7356-66. PubMed ID: 23557541 [TBL] [Abstract][Full Text] [Related]
18. Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations. Giese TJ; York DM J Chem Phys; 2010 Dec; 133(24):244107. PubMed ID: 21197976 [TBL] [Abstract][Full Text] [Related]
19. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory. Göltl F; Grüneis A; Bučko T; Hafner J J Chem Phys; 2012 Sep; 137(11):114111. PubMed ID: 22998253 [TBL] [Abstract][Full Text] [Related]
20. Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism. Dasgupta S; Lambros E; Perdew JP; Paesani F Nat Commun; 2021 Nov; 12(1):6359. PubMed ID: 34737311 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]